class TestPDFGuiControl(unittest.TestCase):
"""test methods of PDFGuiControl"""
def setUp(self):
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self.control = PDFGuiControl()
return
def tearDown(self):
del self.control
return
def test_importPdffit2Script(self):
"""check PDFGuiControl.importPdffit2Script()
"""
self.assertEqual(0, len(self.control.fits))
fgoodNi = os.path.join(testdata_dir, 'goodNiScript.py')
ftwophases = os.path.join(testdata_dir, 'CdSe15_twophases.py')
fbadNi1 = os.path.join(testdata_dir, 'badNiScript1.py')
fbadNi2 = os.path.join(testdata_dir, 'badNiScript2.py')
newfits = self.control.importPdffit2Script(fgoodNi)
self.assertEqual(1, len(newfits))
self.assertEqual(1, len(self.control.fits))
newfits = self.control.importPdffit2Script(ftwophases)
self.assertEqual(5, len(newfits))
self.assertEqual(6, len(self.control.fits))
self.assertRaises(ControlRuntimeError,
self.control.importPdffit2Script, fbadNi1)
self.assertRaises(ControlRuntimeError,
self.control.importPdffit2Script, fbadNi2)
return
class TestPDFGuiControl(unittest.TestCase):
"""test methods of PDFGuiControl"""
def setUp(self):
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self.control = PDFGuiControl()
return
def tearDown(self):
del self.control
return
def test_importPdffit2Script(self):
"""check PDFGuiControl.importPdffit2Script()
"""
self.assertEqual(0, len(self.control.fits))
fgoodNi = datafile('goodNiScript.py')
ftwophases = datafile('CdSe15_twophases.py')
fbadNi1 = datafile('badNiScript1.py')
fbadNi2 = datafile('badNiScript2.py')
newfits = self.control.importPdffit2Script(fgoodNi)
self.assertEqual(1, len(newfits))
self.assertEqual(1, len(self.control.fits))
newfits = self.control.importPdffit2Script(ftwophases)
self.assertEqual(5, len(newfits))
self.assertEqual(6, len(self.control.fits))
self.assertRaises(ControlRuntimeError,
self.control.importPdffit2Script, fbadNi1)
self.assertRaises(ControlRuntimeError,
self.control.importPdffit2Script, fbadNi2)
return
def __init__(self, filename=None):
"""Initialize LoadProject object, by reading existing project file.
filename -- path to PDFgui project file.
"""
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self._project = PDFGuiControl()
# business
if filename is not None:
self.load(filename)
return
def __init__(self, filename=None):
"""Initialize LoadProject object, by reading existing project file.
filename -- path to PDFgui project file.
"""
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self._project = PDFGuiControl()
# business
if filename is not None:
self.load(filename)
return
def setUp(self):
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self.control = PDFGuiControl()
return
class LoadProject:
"""Load and access data in pdfgui project file.
Protected instance data:
_project -- instance of PDFGuiControl with loaded project file.
"""
# public methods
def __init__(self, filename=None):
"""Initialize LoadProject object, by reading existing project file.
filename -- path to PDFgui project file.
"""
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self._project = PDFGuiControl()
# business
if filename is not None:
self.load(filename)
return
def load(self, filename):
"""Load a project.
filename -- path to PDFgui project file.
No return value.
"""
self._project.load(filename)
return
def save(self, filename):
"""Save the project.
filename -- path where to write the PDFgui project.
No return value.
"""
self._project.save(filename)
return
def getFits(self):
"""Get all fits defined in the project file.
Return list of Fitting objects.
"""
rv = self._project.fits[:]
return rv
def getDataSets(self, fits=None):
"""Return a list of all datasets contained in specified fits.
fits -- optional list of Fitting objects that own datasets.
When not specified, get datasets from all fits defined
in the project.
Return list of FitDataSet objects.
"""
if fits is None:
fitlist = self.getFits()
else:
fitlist = fits
rv = sum([fit.datasets for fit in fitlist], [])
return rv
def getCalculations(self, fits=None):
"""Return list of all calculations contained in specified fits.
fits -- optional list of Fitting objects that own datasets.
When not specified, get datasets from all fits defined
in the project.
Return list of Calculation objects.
"""
if fits is None:
fitlist = self.getFits()
else:
fitlist = fits
rv = sum([fit.calcs for fit in fitlist], [])
return rv
def getPhases(self, fits=None):
"""Collect all phases contained in specified fits.
fits -- optional list of Fitting objects that own datasets.
When not specified, get phases from all fits defined
in the project.
Return list of FitStructure objects.
"""
if fits is None:
fitlist = self.getFits()
else:
fitlist = fits
rv = sum([fit.strucs for fit in fitlist], [])
return rv
def getTemperatures(self, datasets=None):
"""Extract temperatures from a list of datasets.
datasets -- optional list of FitDataSet objects. When not
specified, temperatures are extracted from all
datasets in the project.
Return list of floating point values. The list may contain
None-s for datasets with undefined temperature.
"""
if datasets is None:
dslist = self.getDataSets()
else:
dslist = datasets
temperatures = [ds.metadata.get('temperature') for ds in dslist]
return temperatures
def getDopings(self, datasets=None):
"""Extract doping values from a list of datasets.
datasets -- optional list of FitDataSet objects. When not
specified, doping values are extracted from all
datasets in the project.
Return list of floating point values. The list may contain
None-s for datasets with undefined doping.
"""
if datasets is None:
dslist = self.getDataSets()
else:
dslist = datasets
dopings = [ds.metadata.get('doping') for ds in dslist]
return dopings
A.occupancy = doping[i]
if A.element == base:
A.occupancy = 1-doping[i]
# Set the parameters to the previous fit's name, if one exists.
if fitlastname:
parval = "=%s" % fitlastname
for par in fitcopy.parameters.values():
par.setInitial(parval)
# Now paste the copy into the control.
fitnewname = "%s-%1.4f" % (fitbasename, doping[i])
o = control.paste(fitcopy, new_name = fitnewname)
fits.append(o)
return [f.organization() for f in fits]
if __name__ == "__main__":
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
control = PDFGuiControl()
control.load("../../tests/testdata/ni.ddp")
fit = control.fits[0]
olist = makeRSeries(control, fit, 5, 20, 5)
print '\n'.join([fit[0].name for fit in olist])
# version
__id__ = "$Id$"
# End of file
for S in fitcopy.strucs:
for A in S:
if A.element == dopant:
A.occupancy = doping[i]
if A.element == base:
A.occupancy = 1 - doping[i]
# Set the parameters to the previous fit's name, if one exists.
if fitlastname:
parval = "=%s" % fitlastname
for par in fitcopy.parameters.values():
par.setInitial(parval)
# Now paste the copy into the control.
fitnewname = "%s-%1.4f" % (fitbasename, doping[i])
o = control.paste(fitcopy, new_name=fitnewname)
fits.append(o)
return [f.organization() for f in fits]
if __name__ == "__main__":
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
control = PDFGuiControl()
control.load("../../tests/testdata/ni.ddp")
fit = control.fits[0]
olist = makeRSeries(control, fit, 5, 20, 5)
print '\n'.join([f[0].name for f in olist])
# End of file
class LoadProject:
"""Load and access data in pdfgui project file.
Protected instance data:
_project -- instance of PDFGuiControl with loaded project file.
"""
# public methods
def __init__(self, filename=None):
"""Initialize LoadProject object, by reading existing project file.
filename -- path to PDFgui project file.
"""
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self._project = PDFGuiControl()
# business
if filename is not None:
self.load(filename)
return
def load(self, filename):
"""Load a project.
filename -- path to PDFgui project file.
No return value.
"""
self._project.load(filename)
return
def save(self, filename):
"""Save the project.
filename -- path where to write the PDFgui project.
No return value.
"""
self._project.save(filename)
return
def getFits(self):
"""Get all fits defined in the project file.
Return list of Fitting objects.
"""
rv = self._project.fits[:]
return rv
def getDataSets(self, fits=None):
"""Return a list of all datasets contained in specified fits.
fits -- optional list of Fitting objects that own datasets.
When not specified, get datasets from all fits defined
in the project.
Return list of FitDataSet objects.
"""
if fits is None:
fitlist = self.getFits()
else:
fitlist = fits
rv = sum([fit.datasets for fit in fitlist], [])
return rv
def getCalculations(self, fits=None):
"""Return list of all calculations contained in specified fits.
fits -- optional list of Fitting objects that own datasets.
When not specified, get datasets from all fits defined
in the project.
Return list of Calculation objects.
"""
if fits is None:
fitlist = self.getFits()
else:
fitlist = fits
rv = sum([fit.calcs for fit in fitlist], [])
return rv
def getPhases(self, fits=None):
"""Collect all phases contained in specified fits.
fits -- optional list of Fitting objects that own datasets.
When not specified, get phases from all fits defined
in the project.
Return list of FitStructure objects.
"""
if fits is None:
fitlist = self.getFits()
else:
fitlist = fits
rv = sum([fit.strucs for fit in fitlist], [])
return rv
def getTemperatures(self, datasets=None):
"""Extract temperatures from a list of datasets.
datasets -- optional list of FitDataSet objects. When not
specified, temperatures are extracted from all
datasets in the project.
Return list of floating point values. The list may contain
None-s for datasets with undefined temperature.
"""
if datasets is None:
dslist = self.getDataSets()
else:
dslist = datasets
temperatures = [ds.metadata.get('temperature') for ds in dslist]
return temperatures
def getDopings(self, datasets=None):
"""Extract doping values from a list of datasets.
datasets -- optional list of FitDataSet objects. When not
specified, doping values are extracted from all
datasets in the project.
Return list of floating point values. The list may contain
None-s for datasets with undefined doping.
"""
if datasets is None:
dslist = self.getDataSets()
else:
dslist = datasets
dopings = [ds.metadata.get('doping') for ds in dslist]
return dopings
def setUp(self):
from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl
self.control = PDFGuiControl()
return
def setUp(self):
self.control = PDFGuiControl()
return
